CaDy4(MnSi)10

Alexandria ALEX

Alex-ID: agm021103750 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

CaDy4(MnSi)10

Alex-ID

agm021103750

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

392.95

Å³

晶胞参数 a

26.0561

晶胞参数 b

26.0561

晶胞参数 c

26.0561

α 角

171.43

β 角

171.43

γ 角

12.13

组成

元素组成（原子分数）

组成信息

化学式

CaDy4(MnSi)10

1.00 · 4.0%

4.00 · 16.0%

10.00 · 40.0%

能量与稳定性

凸包上方能量

0.0056

eV/atom

形成能

-0.5802

eV/atom

校正后总能量

-180.8468

原始总能量

-180.8468

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

15.6014

总磁矩

17.8787

μB

其他信息

原型 ID

AB4C10D10_0_spg139

分解产物

Mn3Si Ca5Si3 Dy(MnSi)2 MnSi

计算时间

2025-02-19 08:12:47.534307

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm021103750).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm021103750
data_agm021103750
_cell_length_a     26.05614
_cell_length_b     26.05614
_cell_length_c     26.05614
_cell_angle_alpha  171.42860
_cell_angle_beta   171.42860
_cell_angle_gamma  12.13315
_cell_volume       392.95189
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.60067 0.60067 0.00000 1.00000
  Dy2 Dy 0.20016 0.20016 0.00000 1.00000
  Dy3 Dy 0.79984 0.79984 0.00000 1.00000
  Dy4 Dy 0.39933 0.39933 0.00000 1.00000
  Mn1 Mn 0.55086 0.05086 0.50000 1.00000
  Mn2 Mn 0.15041 0.65041 0.50000 1.00000
  Mn3 Mn 0.75000 0.25000 0.50000 1.00000
  Mn4 Mn 0.34959 0.84959 0.50000 1.00000
  Mn5 Mn 0.94914 0.44914 0.50000 1.00000
  Mn6 Mn 0.05086 0.55086 0.50000 1.00000
  Mn7 Mn 0.65041 0.15041 0.50000 1.00000
  Mn8 Mn 0.25000 0.75000 0.50000 1.00000
  Mn9 Mn 0.84959 0.34959 0.50000 1.00000
  Mn10 Mn 0.44914 0.94914 0.50000 1.00000
  Si1 Si 0.52477 0.52477 0.00000 1.00000
  Si2 Si 0.12450 0.12450 0.00000 1.00000
  Si3 Si 0.72410 0.72410 0.00000 1.00000
  Si4 Si 0.32370 0.32370 0.00000 1.00000
  Si5 Si 0.92344 0.92344 0.00000 1.00000
  Si6 Si 0.07656 0.07656 0.00000 1.00000
  Si7 Si 0.67630 0.67630 0.00000 1.00000
  Si8 Si 0.27590 0.27590 0.00000 1.00000
  Si9 Si 0.87550 0.87550 0.00000 1.00000
  Si10 Si 0.47523 0.47523 0.00000 1.00000

获取直接链接